6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol

C16H18N2O5 — CID 23806167

IUPAC6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(C)N(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C16H18N2O5/c1-10-13-8-14(19)15(22-2)7-11(13)5-6-17(10)9-12-3-4-16(23-12)18(20)21/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyJZGXIYBBZHFPTJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.02
Rot. Bonds4

About 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol

6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 23806167) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID23806167
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(C)N(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C16H18N2O5/c1-10-13-8-14(19)15(22-2)7-11(13)5-6-17(10)9-12-3-4-16(23-12)18(20)21/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyJZGXIYBBZHFPTJ-UHFFFAOYSA-N
XLogP3.02
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol (CID 23806167) is 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(cc1O)C(C)N(Cc1ccc([N+](=O)[O-])o1)CC2.
What is the InChIKey of 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is JZGXIYBBZHFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-13-8-14(19)15(22-2)7-11(13)5-6-17(10)9-12-3-4-16(23-12)18(20)21/h3-4,7-8,10,19H,5-6,9H2,1-2H3.
What are the key properties of 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 318.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 23806167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).